REMARK Name = BDB008123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 -0.114 -0.236 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.297 -0.307 -1.207 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.003 -0.593 -2.130 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.441 0.467 0.825 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.029 -0.750 -0.557 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.053 -0.041 0.208 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.954 -0.082 1.215 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.656 1.085 -0.311 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -3.456 1.494 -1.450 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.555 1.828 0.612 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -5.246 1.181 1.645 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -6.092 1.912 2.482 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.254 3.284 2.289 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.575 3.930 1.256 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.732 3.203 0.413 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.963 -2.242 -0.192 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -5.701 -4.380 -0.693 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -5.137 -3.694 -1.767 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.928 -3.005 -1.610 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.268 -2.986 -0.375 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -3.829 -3.694 0.695 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.034 -4.382 0.533 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -6.868 -5.091 -0.705 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -7.334 -6.121 -2.850 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -7.699 -5.026 -1.862 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 1.657 0.225 -1.072 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 2.416 -0.561 0.033 0.00 0.00 +0.234 C ATOM 28 N LIG 1 3.654 -0.063 0.378 0.00 0.00 -0.310 N ATOM 29 H LIG 1 4.080 0.688 -0.145 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.995 -1.617 0.510 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.478 -0.743 1.351 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 5.642 0.126 1.745 0.00 0.00 -0.030 A ATOM 33 C LIG 1 6.892 -0.024 1.126 0.00 0.00 +0.008 A ATOM 34 C LIG 1 7.977 0.807 1.461 0.00 0.00 -0.046 A ATOM 35 C LIG 1 9.298 0.597 0.768 0.00 0.00 +0.044 C ATOM 36 C LIG 1 7.798 1.822 2.426 0.00 0.00 -0.031 A ATOM 37 C LIG 1 6.540 1.967 3.039 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.475 1.133 2.701 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 8.920 2.736 2.864 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 9.630 2.189 4.015 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 8.957 2.028 4.765 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 9.985 1.266 3.769 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 1.701 1.758 -0.906 0.00 0.00 +0.068 C BRANCH 43 44 ATOM 44 C LIG 1 1.040 2.480 -2.055 0.00 0.00 -0.027 A ATOM 45 C LIG 1 1.704 2.680 -3.262 0.00 0.00 +0.114 A ATOM 46 N LIG 1 1.151 3.268 -4.345 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -0.129 3.683 -4.221 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -0.877 3.537 -3.065 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -0.279 2.930 -1.966 0.00 0.00 +0.006 A ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 2 26 TORSDOF 15